1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea

C15H23N3O2S2 — CID 8654744

IUPAC1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C15H23N3O2S2/c1-11-7-12(2)9-13(8-11)20-10-14(19)17-18-15(21)16-5-4-6-22-3/h7-9H,4-6,10H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyIZOOSNMBFTYNAS-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.93
Rot. Bonds7

About 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea

1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8654744) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8654744
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC Name1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C15H23N3O2S2/c1-11-7-12(2)9-13(8-11)20-10-14(19)17-18-15(21)16-5-4-6-22-3/h7-9H,4-6,10H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyIZOOSNMBFTYNAS-UHFFFAOYSA-N
XLogP1.93
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
CID 7943104
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024
1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8768967
2-(3,5-dimethylphenoxy)-N-(6-hydroxyhexyl)acetamide
CID 103919351
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8625064
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethylphenoxy)acetamide
CID 21367691
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
CID 9220400
1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8654744) is 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NNC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is IZOOSNMBFTYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-11-7-12(2)9-13(8-11)20-10-14(19)17-18-15(21)16-5-4-6-22-3/h7-9H,4-6,10H2,1-3H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 341.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8654744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).